GENERAL INFO

Title: ZrH3-septyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248620
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C7H18Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -324.172755971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 1.2897 0.2214 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1196 -76.8493 -77.9376 1.3297 0.3569 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -324.172755971 Eh
Zero-point correction 0.221348 Eh
Thermal correction to Energy 0.234775 Eh
Thermal correction to Enthalpy 0.235719 Eh
Thermal correction to Gibbs Free Energy 0.179146 Eh
Sum of electronic and zero-point Energies -323.951407 Eh
Sum of electronic and thermal Energies -323.937981 Eh
Sum of electronic and thermal Enthalpies -323.937037 Eh
Sum of electronic and thermal Free Energies -323.993610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 1.2897 0.2214 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1196 -76.8493 -77.9376 1.3297 0.3569 0.9074

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